BioLiP

PDB

BioLiP

PDB CCD ID:

O4C

Number of entries in BioLiP:

Chemical formula:

C16 H17 N5 O3

InChI:

InChI=1S/C16H17N5O3/c1-8(2)21-16(24)13-9(3)10(5-6-12(13)18-19-21)14(22)11-7-17-20(4)15(11)23/h5-8,17H,1-4H3

InChIKey:

FOOUWGAVLDWNOL-UHFFFAOYSA-N

SMILES:

Software	SMILES
CACTVS 3.385	CC(C)N1N=Nc2ccc(c(C)c2C1=O)C(=O)C3=CNN(C)C3=O
OpenEye OEToolkits 2.0.7	Cc1c(ccc2c1C(=O)N(N=N2)C(C)C)C(=O)C3=CNN(C3=O)C

Name:

5-methyl-6-[(2-methyl-3-oxidanylidene-1H-pyrazol-4-yl)carbonyl]-3-propan-2-yl-1,2,3-benzotriazin-4-one

Reference:

Chengxin Zhang, Xi Zhang, Lydia Freddolino, and Yang Zhang. BioLiP2: an updated structure database for biologically relevent ligand-protein interactions, Nucleic Acids Research, gkad630 (2023).

Jianyi Yang, Ambrish Roy, and Yang Zhang. BioLiP: a semi-manually curated database for biologically relevant ligand-protein interactions, Nucleic Acids Research, 41: D1096-D1103 (2013) (download the PDF file).